HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 15:19:52 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 00src072

Bond precision: C-C = 0.0054 A Wavelength=0.71073

`Cell:`	`a=11.862(2)`	`b=17.910(4)`	`c=24.123(5)`
	`alpha=90`	`beta=90.95(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`5124.2(18)`	`5124.2(18)`
`Space group`	`C 2/c`	`C2/c`
`Hall group`	`-C 2yc`	`?`
`Moiety formula`	`C24 H22 Fe N4 O2, C4 O`	`?`
`Sum formula`	`C28 H22 Fe N4 O3`	`C28 H22 Fe N4 O3`
`Mr`	`518.35`	`518.35`
`Dx,g cm-3`	`1.344`	`1.344`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.625`	`0.625`
`F000`	`2144.0`	`2144.0`
`F000'`	`2147.52`
`h,k,lmax`	`15,23,31`	`15,23,30`
`Nref`	`5881`	`5830`
`Tmin,Tmax`	`0.894,0.911`	`0.856,0.905`
`Tmin'`	`0.829`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.99 Theta(max)= 27.50

R(reflections)= 0.0623( 3597) wR2(reflections)= 0.1872( 5830)

S = 1.121 Npar= 363

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given   1.384
            Additional refinement cycles may be required.
PLAT080_ALERT_2_A Maximum Shift/Error ............................       1.38       
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.76 Ratio 
PLAT221_ALERT_4_A Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...      10.00 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.80 Ratio 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C04    ..  C04     ..       2.14 Ang.  
Alert level B
PLAT212_ALERT_2_B ADP of Atom C2#     is NPD .....................          ?     
PLAT213_ALERT_2_B Atom C24     has ADP max/min Ratio .............       4.10 prolat
PLAT432_ALERT_2_B Short Inter X...Y Contact  C02'   ..  C22     ..       3.04 Ang.  
Alert level C
PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized          ?
PLAT213_ALERT_2_C Atom C22     has ADP max/min Ratio .............       3.30 prolat
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C22     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C03     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        O01     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       O01'     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C03'     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.60       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.37       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      44.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O01     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........       O01'     
PLAT432_ALERT_2_C Short Inter X...Y Contact  C02'   ..  C23     ..       3.10 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C02'   ..  C24     ..       3.18 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          9       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.18 Ratio 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.00 Deg.  
              C01' -O01  -C01     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      21.00 Deg.  
              C03  -O01' -O01     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.00 Deg.  
              C03  -O01' -C01'    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.60 Deg.  
              C01  -O01' -C01'    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      44.00 Deg.  
              C01' -C01  -C03     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      19.00 Deg.  
              O01  -C01  -C03     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      16.00 Deg.  
              C03  -C01' -O01     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      34.00 Deg.  
              C01' -C02' -C01     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      36.00 Deg.  
              C01' -C03  -C01     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      25.00 Deg.  
              C03  -C03' -O01     1.555   1.555   1.555                         
   6 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  28 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  28 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 12/04/2005; check.def file version of 22/03/2005

Datablock 00src072 - ellipsoid plot

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